#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201150
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Wang, Yao-Yu'
'Liu, Ping'
'Dong, Zhe'
'Shi, Qi-Zhen'
'Batten, Stuart R.'
_publ_section_title
;
 Two coordination polymers displaying unusual threefold 1D→
 1D and threefold 2D→ 3D interpenetration topologies
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1207
_journal_paper_doi               10.1039/b905427h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C47 H42 Co2 N2 O12, 2(C H4 O)'
_chemical_formula_sum            'C49 H50 Co2 N2 O14'
_chemical_formula_weight         1008.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.648(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.868(3)
_cell_length_b                   19.035(4)
_cell_length_c                   14.429(3)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.71
_cell_measurement_theta_min      2.33
_cell_volume                     4806.5(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36368
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1119P)²+2.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                4530
_reflns_number_total             8940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905427h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4806.8(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44530(4) 0.05603(4) 0.49236(5) 0.0530(3) Uani 1 1 d . . .
Co2 Co 0.94243(4) 0.54545(4) 0.00465(6) 0.0568(3) Uani 1 1 d . . .
O1 O 0.5407(2) 0.1086(2) 0.5520(3) 0.0586(10) Uani 1 1 d . . .
O2 O 0.6270(2) 0.0222(2) 0.5577(3) 0.0587(10) Uani 1 1 d . . .
O3 O 0.8435(3) 0.2866(2) 0.6510(3) 0.0759(12) Uani 1 1 d . . .
O4 O 0.9908(3) 0.3443(3) 0.5278(4) 0.1082(18) Uani 1 1 d . . .
O5 O 0.9498(3) 0.5053(2) 0.1361(3) 0.0704(12) Uani 1 1 d . . .
O6 O 1.0448(3) 0.4309(2) 0.1286(3) 0.0748(12) Uani 1 1 d . . .
O7 O 0.4372(2) 0.1051(2) 0.3645(3) 0.0707(12) Uani 1 1 d . . .
O8 O 0.5204(2) 0.0179(2) 0.3810(3) 0.0666(11) Uani 1 1 d . . .
O9 O 0.5360(3) 0.1324(3) -0.0292(3) 0.0868(14) Uani 1 1 d . . .
O10 O 0.6866(3) 0.1855(2) -0.1546(3) 0.0751(12) Uani 1 1 d . . .
O11 O 0.8627(2) 0.4735(2) -0.0503(3) 0.0723(12) Uani 1 1 d . . .
O12 O 0.9583(2) 0.3995(2) -0.0503(3) 0.0761(12) Uani 1 1 d . . .
O13 O 0.7709(11) 0.5991(9) 0.3078(9) 0.367(11) Uani 1 1 d D . .
H13 H 0.8144 0.5892 0.3020 0.551 Uiso 1 1 d R . .
O14 O 0.7809(5) 0.4871(5) 0.5937(9) 0.303(8) Uani 1 1 d D . .
H14 H 0.7404 0.5081 0.5907 0.454 Uiso 1 1 d R . .
N1 N 0.6230(2) 0.8974(2) 0.4248(3) 0.0505(11) Uani 1 1 d . . .
N2 N 0.8751(3) 0.6305(3) 0.0189(3) 0.0592(13) Uani 1 1 d . . .
C1 C 0.8282(4) 0.6306(4) 0.0799(5) 0.0732(18) Uani 1 1 d . . .
H1 H 0.8285 0.5923 0.1200 0.088 Uiso 1 1 calc R . .
C2 C 0.7789(4) 0.6863(4) 0.0851(5) 0.082(2) Uani 1 1 d . . .
H2 H 0.7455 0.6839 0.1268 0.098 Uiso 1 1 calc R . .
C3 C 0.7791(4) 0.7449(4) 0.0291(4) 0.0657(16) Uani 1 1 d . . .
C4 C 0.8284(4) 0.7440(3) -0.0319(4) 0.0703(17) Uani 1 1 d . . .
H4 H 0.8303 0.7823 -0.0713 0.084 Uiso 1 1 calc R . .
C5 C 0.8747(3) 0.6878(3) -0.0357(4) 0.0637(16) Uani 1 1 d . . .
H5 H 0.9076 0.6891 -0.0780 0.076 Uiso 1 1 calc R . .
C6 C 0.7269(5) 0.8059(4) 0.0304(5) 0.102(3) Uani 1 1 d . . .
H6A H 0.6875 0.8037 -0.0267 0.122 Uiso 1 1 calc R . .
H6B H 0.7561 0.8484 0.0266 0.122 Uiso 1 1 calc R . .
C7 C 0.6879(4) 0.8136(4) 0.1127(5) 0.095(2) Uani 1 1 d . . .
H7A H 0.6592 0.7710 0.1179 0.115 Uiso 1 1 calc R . .
H7B H 0.6514 0.8519 0.0993 0.115 Uiso 1 1 calc R . .
C8 C 0.7399(4) 0.8275(4) 0.2069(4) 0.078(2) Uani 1 1 d . . .
H8A H 0.7769 0.8629 0.1981 0.094 Uiso 1 1 calc R . .
H8B H 0.7678 0.7847 0.2276 0.094 Uiso 1 1 calc R . .
C9 C 0.7003(3) 0.8518(3) 0.2844(4) 0.0611(16) Uani 1 1 d . . .
C10 C 0.7259(3) 0.9073(3) 0.3436(4) 0.0595(15) Uani 1 1 d . . .
H10 H 0.7703 0.9307 0.3375 0.071 Uiso 1 1 calc R . .
C11 C 0.6867(3) 0.9286(3) 0.4113(4) 0.0571(15) Uani 1 1 d . . .
H11 H 0.7055 0.9665 0.4496 0.069 Uiso 1 1 calc R . .
C12 C 0.5984(3) 0.8425(3) 0.3702(5) 0.0665(17) Uani 1 1 d . . .
H12 H 0.5551 0.8188 0.3798 0.080 Uiso 1 1 calc R . .
C13 C 0.6346(4) 0.8192(3) 0.2993(5) 0.0762(19) Uani 1 1 d . . .
H13A H 0.6145 0.7814 0.2616 0.091 Uiso 1 1 calc R . .
C14 C 0.6089(3) 0.0859(3) 0.5659(4) 0.0515(14) Uani 1 1 d . . .
C15 C 0.6711(3) 0.1377(3) 0.5927(4) 0.0513(14) Uani 1 1 d . . .
C16 C 0.7467(3) 0.1164(3) 0.6172(4) 0.0593(15) Uani 1 1 d . . .
H16 H 0.7580 0.0687 0.6195 0.071 Uiso 1 1 calc R . .
C17 C 0.8052(3) 0.1644(3) 0.6382(4) 0.0620(16) Uani 1 1 d . . .
H17 H 0.8555 0.1487 0.6552 0.074 Uiso 1 1 calc R . .
C18 C 0.7901(4) 0.2348(3) 0.6344(4) 0.0603(16) Uani 1 1 d . . .
C19 C 0.7141(4) 0.2583(3) 0.6089(4) 0.0639(16) Uani 1 1 d . . .
H19 H 0.7032 0.3061 0.6049 0.077 Uiso 1 1 calc R . .
C20 C 0.6556(3) 0.2094(3) 0.5898(4) 0.0592(15) Uani 1 1 d . . .
H20 H 0.6051 0.2247 0.5749 0.071 Uiso 1 1 calc R . .
C21 C 0.9213(4) 0.2664(4) 0.6731(5) 0.085(2) Uani 1 1 d . . .
H21A H 0.9338 0.2379 0.6226 0.102 Uiso 1 1 calc R . .
H21B H 0.9317 0.2393 0.7312 0.102 Uiso 1 1 calc R . .
C22 C 0.9683(5) 0.3334(4) 0.6848(5) 0.104(3) Uani 1 1 d . . .
H22A H 1.0221 0.3216 0.7032 0.124 Uiso 1 1 calc R . .
H22B H 0.9547 0.3617 0.7348 0.124 Uiso 1 1 calc R . .
C23 C 0.9549(5) 0.3774(4) 0.5906(6) 0.104(3) Uani 1 1 d . . .
H23A H 0.9006 0.3811 0.5645 0.124 Uiso 1 1 calc R . .
H23B H 0.9754 0.4244 0.6034 0.124 Uiso 1 1 calc R . .
C24 C 0.9885(4) 0.3761(5) 0.4427(5) 0.083(2) Uani 1 1 d . . .
C25 C 1.0326(5) 0.3449(5) 0.3873(6) 0.108(3) Uani 1 1 d . . .
H25 H 1.0605 0.3047 0.4084 0.129 Uiso 1 1 calc R . .
C26 C 1.0358(4) 0.3728(4) 0.3010(6) 0.093(2) Uani 1 1 d . . .
H26 H 1.0680 0.3525 0.2654 0.112 Uiso 1 1 calc R . .
C27 C 0.9926(3) 0.4301(3) 0.2656(4) 0.0610(16) Uani 1 1 d . . .
C28 C 0.9452(4) 0.4593(3) 0.3189(4) 0.0706(18) Uani 1 1 d . . .
H28 H 0.9136 0.4966 0.2947 0.085 Uiso 1 1 calc R . .
C29 C 0.9442(5) 0.4333(4) 0.4095(5) 0.085(2) Uani 1 1 d . . .
H29 H 0.9139 0.4546 0.4469 0.102 Uiso 1 1 calc R . .
C30 C 0.9953(4) 0.4575(3) 0.1695(4) 0.0610(16) Uani 1 1 d . . .
C31 C 0.4866(4) 0.0679(3) 0.3333(4) 0.0605(16) Uani 1 1 d . . .
C32 C 0.5028(4) 0.0841(3) 0.2387(4) 0.0594(15) Uani 1 1 d . . .
C33 C 0.5544(3) 0.0442(3) 0.2010(4) 0.0628(16) Uani 1 1 d . . .
H33 H 0.5799 0.0073 0.2361 0.075 Uiso 1 1 calc R . .
C34 C 0.5684(4) 0.0585(3) 0.1123(4) 0.0666(17) Uani 1 1 d . . .
H34 H 0.6033 0.0317 0.0877 0.080 Uiso 1 1 calc R . .
C35 C 0.5294(4) 0.1135(4) 0.0601(4) 0.0656(17) Uani 1 1 d . . .
C36 C 0.4797(4) 0.1532(4) 0.0980(5) 0.084(2) Uani 1 1 d . . .
H36 H 0.4549 0.1909 0.0639 0.100 Uiso 1 1 calc R . .
C37 C 0.4659(4) 0.1381(4) 0.1851(5) 0.080(2) Uani 1 1 d . . .
H37 H 0.4307 0.1650 0.2090 0.096 Uiso 1 1 calc R . .
C38 C 0.5825(4) 0.0913(4) -0.0783(5) 0.0780(19) Uani 1 1 d . . .
H38A H 0.5665 0.0426 -0.0813 0.094 Uiso 1 1 calc R . .
H38B H 0.6357 0.0938 -0.0463 0.094 Uiso 1 1 calc R . .
C39 C 0.5726(4) 0.1215(4) -0.1759(4) 0.0750(19) Uani 1 1 d . . .
H39A H 0.5185 0.1236 -0.2037 0.090 Uiso 1 1 calc R . .
H39B H 0.5965 0.0904 -0.2145 0.090 Uiso 1 1 calc R . .
C40 C 0.6065(4) 0.1942(4) -0.1781(4) 0.0767(19) Uani 1 1 d . . .
H40A H 0.5913 0.2148 -0.2406 0.092 Uiso 1 1 calc R . .
H40B H 0.5894 0.2247 -0.1326 0.092 Uiso 1 1 calc R . .
C41 C 0.7308(3) 0.2440(3) -0.1379(4) 0.0570(15) Uani 1 1 d . . .
C42 C 0.8090(4) 0.2319(3) -0.1154(4) 0.0653(16) Uani 1 1 d . . .
H42 H 0.8275 0.1862 -0.1149 0.078 Uiso 1 1 calc R . .
C43 C 0.8595(3) 0.2870(3) -0.0941(4) 0.0548(14) Uani 1 1 d . . .
H43 H 0.9117 0.2778 -0.0798 0.066 Uiso 1 1 calc R . .
C44 C 0.8346(3) 0.3552(3) -0.0933(4) 0.0532(14) Uani 1 1 d . . .
C45 C 0.7561(3) 0.3667(3) -0.1164(4) 0.0608(15) Uani 1 1 d . . .
H45 H 0.7377 0.4124 -0.1162 0.073 Uiso 1 1 calc R . .
C46 C 0.7046(3) 0.3121(4) -0.1396(4) 0.0655(17) Uani 1 1 d . . .
H46 H 0.6525 0.3213 -0.1563 0.079 Uiso 1 1 calc R . .
C47 C 0.8883(4) 0.4138(3) -0.0632(4) 0.0584(15) Uani 1 1 d . . .
C48 C 0.7278(9) 0.5321(9) 0.2999(10) 0.274(14) Uani 1 1 d D . .
H48A H 0.7625 0.4940 0.3197 0.410 Uiso 1 1 calc R . .
H48B H 0.7023 0.5250 0.2354 0.410 Uiso 1 1 calc R . .
H48C H 0.6907 0.5340 0.3396 0.410 Uiso 1 1 calc R . .
C49 C 0.8106(11) 0.4558(8) 0.6937(8) 0.251(10) Uani 1 1 d D . .
H49A H 0.8346 0.4113 0.6879 0.376 Uiso 1 1 calc R . .
H49B H 0.7685 0.4493 0.7250 0.376 Uiso 1 1 calc R . .
H49C H 0.8471 0.4873 0.7299 0.376 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 161.80(16) 3_656 . ?
O2 Co1 O7 95.23(16) 3_656 . ?
O1 Co1 O7 93.32(17) . . ?
O2 Co1 N1 96.50(17) 3_656 3_666 ?
O1 Co1 N1 95.03(16) . 3_666 ?
O7 Co1 N1 112.43(17) . 3_666 ?
O2 Co1 O8 83.11(15) 3_656 3_656 ?
O1 Co1 O8 84.14(15) . 3_656 ?
O7 Co1 O8 163.49(16) . 3_656 ?
N1 Co1 O8 84.06(16) 3_666 3_656 ?
O2 Co1 O8 86.64(15) 3_656 . ?
O1 Co1 O8 84.08(14) . . ?
O7 Co1 O8 58.89(16) . . ?
N1 Co1 O8 171.11(16) 3_666 . ?
O8 Co1 O8 104.60(12) 3_656 . ?
O2 Co1 Co1 81.68(12) 3_656 3_656 ?
O1 Co1 Co1 80.34(12) . 3_656 ?
O7 Co1 Co1 109.39(13) . 3_656 ?
N1 Co1 Co1 138.12(13) 3_666 3_656 ?
O8 Co1 Co1 54.10(11) 3_656 3_656 ?
O8 Co1 Co1 50.50(10) . 3_656 ?
O11 Co2 O5 91.10(18) . . ?
O11 Co2 O6 89.10(18) . 3_765 ?
O5 Co2 O6 166.35(17) . 3_765 ?
O11 Co2 O12 165.55(17) . 3_765 ?
O5 Co2 O12 90.20(18) . 3_765 ?
O6 Co2 O12 86.28(18) 3_765 3_765 ?
O11 Co2 N2 101.13(18) . . ?
O5 Co2 N2 97.62(19) . . ?
O6 Co2 N2 95.73(19) 3_765 . ?
O12 Co2 N2 92.95(18) 3_765 . ?
O11 Co2 Co2 91.71(13) . 3_765 ?
O5 Co2 Co2 84.20(13) . 3_765 ?
O6 Co2 Co2 82.15(13) 3_765 3_765 ?
O12 Co2 Co2 74.11(13) 3_765 3_765 ?
N2 Co2 Co2 166.97(14) . 3_765 ?
C14 O1 Co1 126.9(4) . . ?
C14 O2 Co1 125.8(4) . 3_656 ?
C18 O3 C21 117.7(5) . . ?
C24 O4 C23 117.5(7) . . ?
C30 O5 Co2 123.4(4) . . ?
C30 O6 Co2 125.2(4) . 3_765 ?
C31 O7 Co1 97.8(4) . . ?
C31 O8 Co1 157.7(4) . 3_656 ?
C31 O8 Co1 82.3(4) . . ?
Co1 O8 Co1 75.40(12) 3_656 . ?
C35 O9 C38 119.5(5) . . ?
C41 O10 C40 118.0(5) . . ?
C47 O11 Co2 115.0(4) . . ?
C47 O12 Co2 135.1(4) . 3_765 ?
C48 O13 H13 106.5 . . ?
C49 O14 H14 111.6 . . ?
C12 N1 C11 117.0(5) . . ?
C12 N1 Co1 121.0(4) . 3_666 ?
C11 N1 Co1 121.0(4) . 3_666 ?
C1 N2 C5 117.2(5) . . ?
C1 N2 Co2 121.8(4) . . ?
C5 N2 Co2 121.0(4) . . ?
N2 C1 C2 121.8(6) . . ?
N2 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 C6 120.2(6) . . ?
C2 C3 C6 123.2(6) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N2 C5 C4 123.1(6) . . ?
N2 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 C7 118.5(7) . . ?
C3 C6 H6A 107.7 . . ?
C7 C6 H6A 107.7 . . ?
C3 C6 H6B 107.7 . . ?
C7 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
C6 C7 C8 115.5(6) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 115.2(5) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C13 115.7(5) . . ?
C10 C9 C8 123.2(6) . . ?
C13 C9 C8 121.1(6) . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N1 C11 C10 123.1(5) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N1 C12 C13 122.7(6) . . ?
N1 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C9 C13 C12 120.5(6) . . ?
C9 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
O2 C14 O1 124.5(5) . . ?
O2 C14 C15 118.0(5) . . ?
O1 C14 C15 117.4(5) . . ?
C16 C15 C20 118.2(5) . . ?
C16 C15 C14 121.0(5) . . ?
C20 C15 C14 120.7(5) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O3 C18 C17 125.4(6) . . ?
O3 C18 C19 114.9(6) . . ?
C17 C18 C19 119.7(6) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C15 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O3 C21 C22 107.0(6) . . ?
O3 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O3 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 111.5(6) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O4 C23 C22 108.6(7) . . ?
O4 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O4 C24 C25 114.8(8) . . ?
O4 C24 C29 125.1(8) . . ?
C25 C24 C29 120.0(7) . . ?
C26 C25 C24 120.0(8) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.7(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 118.5(6) . . ?
C28 C27 C30 121.2(6) . . ?
C26 C27 C30 120.2(6) . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.3(7) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
O5 C30 O6 124.9(6) . . ?
O5 C30 C27 118.3(6) . . ?
O6 C30 C27 116.8(6) . . ?
O8 C31 O7 121.0(6) . . ?
O8 C31 C32 120.1(6) . . ?
O7 C31 C32 118.9(6) . . ?
C37 C32 C33 118.1(6) . . ?
C37 C32 C31 120.9(6) . . ?
C33 C32 C31 121.0(6) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 O9 114.8(6) . . ?
C36 C35 C34 119.7(6) . . ?
O9 C35 C34 125.5(6) . . ?
C37 C36 C35 120.5(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 121.6(6) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O9 C38 C39 106.6(6) . . ?
O9 C38 H38A 110.4 . . ?
C39 C38 H38A 110.4 . . ?
O9 C38 H38B 110.4 . . ?
C39 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 C40 113.5(5) . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O10 C40 C39 106.0(6) . . ?
O10 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O10 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O10 C41 C46 125.8(6) . . ?
O10 C41 C42 115.3(6) . . ?
C46 C41 C42 118.9(6) . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 121.6(6) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 117.3(6) . . ?
C43 C44 C47 121.5(5) . . ?
C45 C44 C47 121.1(6) . . ?
C46 C45 C44 122.0(6) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C41 C46 C45 119.7(6) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O11 C47 O12 123.8(6) . . ?
O11 C47 C44 119.5(6) . . ?
O12 C47 C44 116.7(6) . . ?
O13 C48 H48A 109.5 . . ?
O13 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O13 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O14 C49 H49A 109.5 . . ?
O14 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O14 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.007(4) 3_656 ?
Co1 O1 2.014(4) . ?
Co1 O7 2.046(4) . ?
Co1 N1 2.072(4) 3_666 ?
Co1 O8 2.290(4) 3_656 ?
Co1 O8 2.404(4) . ?
Co1 Co1 2.8717(16) 3_656 ?
Co2 O11 2.020(4) . ?
Co2 O5 2.024(4) . ?
Co2 O6 2.032(4) 3_765 ?
Co2 O12 2.051(4) 3_765 ?
Co2 N2 2.052(5) . ?
Co2 Co2 2.7122(15) 3_765 ?
O1 C14 1.270(6) . ?
O2 C14 1.267(7) . ?
O2 Co1 2.007(4) 3_656 ?
O3 C18 1.360(7) . ?
O3 C21 1.415(8) . ?
O4 C24 1.363(8) . ?
O4 C23 1.364(9) . ?
O5 C30 1.251(7) . ?
O6 C30 1.264(7) . ?
O6 Co2 2.032(4) 3_765 ?
O7 C31 1.284(7) . ?
O8 C31 1.255(7) . ?
O8 Co1 2.290(4) 3_656 ?
O9 C35 1.366(7) . ?
O9 C38 1.429(7) . ?
O10 C41 1.359(7) . ?
O10 C40 1.413(7) . ?
O11 C47 1.253(7) . ?
O12 C47 1.256(7) . ?
O12 Co2 2.051(4) 3_765 ?
O13 C48 1.482(10) . ?
O13 H13 0.8200 . ?
O14 C49 1.552(9) . ?
O14 H14 0.8200 . ?
N1 C12 1.330(7) . ?
N1 C11 1.332(7) . ?
N1 Co1 2.072(4) 3_666 ?
N2 C1 1.332(7) . ?
N2 C5 1.345(7) . ?
C1 C2 1.391(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(8) . ?
C3 C6 1.492(9) . ?
C4 C5 1.361(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.501(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.506(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.511(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.377(8) . ?
C9 C13 1.383(8) . ?
C10 C11 1.373(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.389(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.479(8) . ?
C15 C16 1.385(7) . ?
C15 C20 1.392(8) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(8) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.519(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.571(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.366(11) . ?
C24 C29 1.375(10) . ?
C25 C26 1.365(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(8) . ?
C27 C30 1.491(8) . ?
C28 C29 1.402(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C32 1.484(8) . ?
C32 C37 1.371(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.380(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(9) . ?
C36 C37 1.360(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.497(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.513(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.377(8) . ?
C41 C42 1.390(8) . ?
C42 C43 1.376(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(8) . ?
C44 C47 1.478(8) . ?
C45 C46 1.384(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C14 16.8(8) 3_656 . . . ?
O7 Co1 O1 C14 -101.1(4) . . . . ?
N1 Co1 O1 C14 146.0(4) 3_666 . . . ?
O8 Co1 O1 C14 62.5(4) 3_656 . . . ?
O8 Co1 O1 C14 -42.9(4) . . . . ?
Co1 Co1 O1 C14 8.0(4) 3_656 . . . ?
O11 Co2 O5 C30 89.9(5) . . . . ?
O6 Co2 O5 C30 -0.8(11) 3_765 . . . ?
O12 Co2 O5 C30 -75.7(5) 3_765 . . . ?
N2 Co2 O5 C30 -168.7(5) . . . . ?
Co2 Co2 O5 C30 -1.7(5) 3_765 . . . ?
O2 Co1 O7 C31 -83.6(4) 3_656 . . . ?
O1 Co1 O7 C31 80.3(4) . . . . ?
N1 Co1 O7 C31 177.1(3) 3_666 . . . ?
O8 Co1 O7 C31 -0.3(8) 3_656 . . . ?
O8 Co1 O7 C31 -0.8(3) . . . . ?
Co1 Co1 O7 C31 -0.6(4) 3_656 . . . ?
O2 Co1 O8 C31 98.9(3) 3_656 . . . ?
O1 Co1 O8 C31 -96.7(3) . . . . ?
O7 Co1 O8 C31 0.8(3) . . . . ?
O8 Co1 O8 C31 -179.1(4) 3_656 . . . ?
Co1 Co1 O8 C31 -179.1(4) 3_656 . . . ?
O2 Co1 O8 Co1 -81.98(14) 3_656 . . 3_656 ?
O1 Co1 O8 Co1 82.35(14) . . . 3_656 ?
O7 Co1 O8 Co1 179.9(2) . . . 3_656 ?
O8 Co1 O8 Co1 0.0 3_656 . . 3_656 ?
O5 Co2 O11 C47 -79.3(4) . . . . ?
O6 Co2 O11 C47 87.0(4) 3_765 . . . ?
O12 Co2 O11 C47 15.8(10) 3_765 . . . ?
N2 Co2 O11 C47 -177.3(4) . . . . ?
Co2 Co2 O11 C47 4.9(4) 3_765 . . . ?
O11 Co2 N2 C1 66.7(5) . . . . ?
O5 Co2 N2 C1 -25.9(5) . . . . ?
O6 Co2 N2 C1 156.9(5) 3_765 . . . ?
O12 Co2 N2 C1 -116.5(5) 3_765 . . . ?
Co2 Co2 N2 C1 -123.2(7) 3_765 . . . ?
O11 Co2 N2 C5 -111.0(4) . . . . ?
O5 Co2 N2 C5 156.4(4) . . . . ?
O6 Co2 N2 C5 -20.8(5) 3_765 . . . ?
O12 Co2 N2 C5 65.8(5) 3_765 . . . ?
Co2 Co2 N2 C5 59.2(9) 3_765 . . . ?
C5 N2 C1 C2 2.1(9) . . . . ?
Co2 N2 C1 C2 -175.6(5) . . . . ?
N2 C1 C2 C3 -2.4(11) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C1 C2 C3 C6 179.1(7) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C6 C3 C4 C5 -178.1(6) . . . . ?
C1 N2 C5 C4 -1.0(9) . . . . ?
Co2 N2 C5 C4 176.8(5) . . . . ?
C3 C4 C5 N2 0.1(10) . . . . ?
C4 C3 C6 C7 -165.3(7) . . . . ?
C2 C3 C6 C7 17.2(11) . . . . ?
C3 C6 C7 C8 65.3(10) . . . . ?
C6 C7 C8 C9 166.4(6) . . . . ?
C7 C8 C9 C10 -134.1(7) . . . . ?
C7 C8 C9 C13 45.1(9) . . . . ?
C13 C9 C10 C11 -1.1(9) . . . . ?
C8 C9 C10 C11 178.2(6) . . . . ?
C12 N1 C11 C10 1.2(8) . . . . ?
Co1 N1 C11 C10 -167.1(4) 3_666 . . . ?
C9 C10 C11 N1 0.5(9) . . . . ?
C11 N1 C12 C13 -2.3(9) . . . . ?
Co1 N1 C12 C13 165.9(5) 3_666 . . . ?
C10 C9 C13 C12 0.0(9) . . . . ?
C8 C9 C13 C12 -179.3(6) . . . . ?
N1 C12 C13 C9 1.8(10) . . . . ?
Co1 O2 C14 O1 7.2(7) 3_656 . . . ?
Co1 O2 C14 C15 -172.3(3) 3_656 . . . ?
Co1 O1 C14 O2 -11.6(8) . . . . ?
Co1 O1 C14 C15 167.8(3) . . . . ?
O2 C14 C15 C16 -6.3(7) . . . . ?
O1 C14 C15 C16 174.2(5) . . . . ?
O2 C14 C15 C20 170.9(5) . . . . ?
O1 C14 C15 C20 -8.6(7) . . . . ?
C20 C15 C16 C17 -0.1(8) . . . . ?
C14 C15 C16 C17 177.1(5) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
C21 O3 C18 C17 0.8(8) . . . . ?
C21 O3 C18 C19 -177.4(5) . . . . ?
C16 C17 C18 O3 -178.0(5) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
O3 C18 C19 C20 179.5(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C18 C19 C20 C15 -2.0(8) . . . . ?
C16 C15 C20 C19 1.5(8) . . . . ?
C14 C15 C20 C19 -175.8(5) . . . . ?
C18 O3 C21 C22 178.0(5) . . . . ?
O3 C21 C22 C23 -61.9(8) . . . . ?
C24 O4 C23 C22 -177.3(5) . . . . ?
C21 C22 C23 O4 -73.2(8) . . . . ?
C23 O4 C24 C25 172.7(7) . . . . ?
C23 O4 C24 C29 -9.8(10) . . . . ?
O4 C24 C25 C26 -179.0(7) . . . . ?
C29 C24 C25 C26 3.4(12) . . . . ?
C24 C25 C26 C27 -3.2(13) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C25 C26 C27 C30 -177.7(7) . . . . ?
C26 C27 C28 C29 3.3(10) . . . . ?
C30 C27 C28 C29 -179.2(6) . . . . ?
O4 C24 C29 C28 -177.6(6) . . . . ?
C25 C24 C29 C28 -0.3(11) . . . . ?
C27 C28 C29 C24 -3.1(10) . . . . ?
Co2 O5 C30 O6 4.0(9) . . . . ?
Co2 O5 C30 C27 -177.1(4) . . . . ?
Co2 O6 C30 O5 -4.4(9) 3_765 . . . ?
Co2 O6 C30 C27 176.7(4) 3_765 . . . ?
C28 C27 C30 O5 -4.2(9) . . . . ?
C26 C27 C30 O5 173.2(6) . . . . ?
C28 C27 C30 O6 174.8(6) . . . . ?
C26 C27 C30 O6 -7.8(9) . . . . ?
Co1 O8 C31 O7 -3.6(14) 3_656 . . . ?
Co1 O8 C31 O7 -1.2(5) . . . . ?
Co1 O8 C31 C32 177.3(7) 3_656 . . . ?
Co1 O8 C31 C32 179.6(5) . . . . ?
Co1 O7 C31 O8 1.5(6) . . . . ?
Co1 O7 C31 C32 -179.4(4) . . . . ?
O8 C31 C32 C37 179.4(6) . . . . ?
O7 C31 C32 C37 0.2(9) . . . . ?
O8 C31 C32 C33 0.8(9) . . . . ?
O7 C31 C32 C33 -178.4(5) . . . . ?
C37 C32 C33 C34 0.2(9) . . . . ?
C31 C32 C33 C34 178.8(6) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C38 O9 C35 C36 -175.6(6) . . . . ?
C38 O9 C35 C34 4.1(10) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C33 C34 C35 O9 -178.3(6) . . . . ?
O9 C35 C36 C37 177.7(6) . . . . ?
C34 C35 C36 C37 -2.1(11) . . . . ?
C35 C36 C37 C32 1.8(12) . . . . ?
C33 C32 C37 C36 -0.8(10) . . . . ?
C31 C32 C37 C36 -179.4(6) . . . . ?
C35 O9 C38 C39 175.2(5) . . . . ?
O9 C38 C39 C40 68.0(7) . . . . ?
C41 O10 C40 C39 -170.5(5) . . . . ?
C38 C39 C40 O10 69.9(7) . . . . ?
C40 O10 C41 C46 1.6(8) . . . . ?
C40 O10 C41 C42 -179.8(5) . . . . ?
O10 C41 C42 C43 -177.9(5) . . . . ?
C46 C41 C42 C43 0.8(8) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C43 C44 C45 -1.0(8) . . . . ?
C42 C43 C44 C47 175.2(5) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C47 C44 C45 C46 -176.4(5) . . . . ?
O10 C41 C46 C45 176.7(5) . . . . ?
C42 C41 C46 C45 -1.9(8) . . . . ?
C44 C45 C46 C41 1.6(9) . . . . ?
Co2 O11 C47 O12 -5.1(8) . . . . ?
Co2 O11 C47 C44 173.4(4) . . . . ?
Co2 O12 C47 O11 1.6(10) 3_765 . . . ?
Co2 O12 C47 C44 -176.9(4) 3_765 . . . ?
C43 C44 C47 O11 -169.7(5) . . . . ?
C45 C44 C47 O11 6.4(8) . . . . ?
C43 C44 C47 O12 8.9(8) . . . . ?
C45 C44 C47 O12 -175.1(5) . . . . ?
